logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02017631

 MMsINC code: MMs02853363
Type: Neutral
Formula: C20H23NO
SMILES:   Oc1cc2c(C3N(CCCC3C2c2ccc(cc2)C)C)cc1
InChI:   InChI=1/C20H23NO/c1-13-5-7-14(8-6-13)19-17-4-3-11-21(2)20(17)16-10-9-15(22)12-18(16)19/h5-10,12,17,19-20,22H,3-4,11H2,1-2H3/t17-,19-,20+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=75.7879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.41 g/mol  logS: -3.82334  SlogP: 4.32452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117536  Sterimol/B1: 3.1511  Sterimol/B2: 4.08771  Sterimol/B3: 5.05661
  Sterimol/B4: 6.82068  Sterimol/L: 14.3195 
 
 Surface and Volume Properties
  Accessible surface: 534.869  Positive charged surface: 379.588  Negative charged surface: 155.28  Volume: 306.75
  Hydrophobic surface: 480.984  Hydrophilic surface: 53.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02853364
PUBCHEM-ZINC02017631